Table 1
Enthalpies of reaction (ΔH) and activation barriers (ΔE#) corrected for zero point vibrational energies (kcal/mol) of the successive hydrogen abstraction reactions starting from methylamine without (upper panel) and with (lower panel) participation of OH radicals.
| Reaction | No ice involvement | Embedded in ice | ||||
| ΔHCCSD | ΔE#CCSD | ΔHCCSD(T) | ΔHCCSD | ΔE#CCSD | ΔHCCSD(T) | |
|
|
||||||
| Without participation of OH radicals | ||||||
| CH3NH2 → CH2NH2 + H | 88.0 | 88.4 | 89.7 | 90.1 | ||
| CH3NH2 → CH3NH + H | 92.6 | 93.1 | 92.4 | 92.9 | ||
| CH2NH2 → CH2NH + H | 35.1 | 33.2 | 33.9 | 31.9 | ||
| CH3NH → CH2NH + H | 30.5 | 28.5 | 30.0 | 28.0 | ||
| CH2NH → CH2N + H | 80.9 | 81.8 | 81.7 | 82.6 | ||
| CH2NH → HCNH(trans/cis) + H | 91.4/96.2a | 91.2/96.2a | 93.5/96.6a | 93.4/96.7a | ||
| CH2N → HCN + H | 24.9 | 21.9 | 23.1 | 20.0 | ||
| HCNH(trans/cis) → HCN + H | 14.3/9.5 | 12.5/7.5 | 11.2/8.1 | 9.3/6.0 | ||
| HCN → CN + H | 121.6 | 121.6 | 125.7 | 126.7 | ||
|
|
||||||
| With participation of OH radicals | ||||||
| CH3NH2 + OH → CH2NH2 + H2O | –21.9 | 2.4 | –22.8 | –24.3 | ~0.0 | –25.2 |
| CH3NH2 + OH → CH3NH + H2O | –17.3 | 3.3 | –18.2 | –20.5 | 1.9 | –21.4 |
| CH2NH2 + OH → CH2NH + H2O | –74.8 | – | –78.0 | –79.0 | – | –82.3 |
| CH3NH + OH → CH2NH + H2O | –79.4 | – | –82.8 | –82.9 | – | –86.2 |
| CH2NH + OH → CH2N + H2O | –29.1 | 2.4 | –29.5 | –31.2 | 7.8 | –31.6 |
| CH2NH + OH → HCNH(trans/cis) + H2O | –18.5/–13.7 | 4.2/5.7 | –19.4/–16.3. | 6.0/7.2 | –20.9/–17.6 | |
| CH2N + OH → HCN + H2O | –85.0 | – | –89.4 | –89.8 | – | –94.2 |
| HCNH(trans/cis) + OH → HCN + H2O | –95.5/–100.3 | –98.8/–103.8 | –101.6/–104.7 | – | –104.9/–108.2 | |
| HCN + OH → CN + H2O | 11.7 | 21.6 | 11.3 | 12.8 | 24.3 | 12.4 |
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